Table 2 Free energy of binding and dissociation constants of the selected substrates with SpPMO
Substrates | Estimated free energy of binding (kcal/ mol) | Estimated dissociation constant | Amino acids involved in interaction with the ligand |
|---|---|---|---|
Putrescine | −3.68 | 2.00 mM | Pro22, Phe23, Gly26, Asp68, Leu69, Tyr107, Leu399, Gly402, Cys403, Asn406 |
Lysine | −3.85 | 1.50 mM | Met72, Ala73, His420, Glu422 |
Ornithine | −4.30 | 701.78 μM | Met72, Ala73, Ser407, His420, Glu422 |
Cadaverine | −3.52 | 2.64 mM | Met72, Ala73, Pro250, Ser407, Ile421, Glu422 |
Arginine | −4.79 | 309.71 M | Met72, Ala73, Pro250, Ser407, Ile421, His420, Glu422 |
Aspargine | −3.87 | 1.45 mM | Met72, Cys403, Tyr404, His420, Ile421, Glu422 |
Glutamine | −3.98 | 1.21 mM | Met72, Gly400, Met401, Cys403, Tyr404, His420, Ile421, Glu422 |
Spermidine | −4.11 | 976.58 μM | Met72, Ala73, Pro250, Tyr404, Ser407, His420, Glu422 |
1,3-Diaminopropane | −3.02 | 6.08 mM | Pro22, Phe23, Gly26, Asp68, Leu399, Gly402, Asn406 |
1,6-Hexanediamine | −3.70 | 1.94 mM | Met72, Ala73, Pro250, Cys403, Tyr404, His420, Ile421, Glu422 |
Heptanediamine | −4.60 | 421.39 μM | Met72, Ala73, Gly400, Met401, Tyr404, Ser407, His420, Ile421, Glu422 |
Dimethyl Octanediamine | −4.69 | 367 μM | Met72, Ala73, Pro250, Tyr404, Cys403, Ser407, His420, Ile421, Glu422, Ile425 |